2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium

C15H23N3O6+2 — CID 172607882

IUPAC2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1
InChIInChI=1S/C15H22N3O6/c1-15(2,3)9-13(19)23-11-17-7-4-5-12(10-17)14(20)16-6-8-24-18(21)22/h4-5,7,10H,6,8-9,11H2,1-3H3,(H-,16,20,21,22)/q+1/p+1
InChIKeyCSNNHDJGTYZUOZ-UHFFFAOYSA-O
MW341.36 g/mol
LogP0.74
Rot. Bonds8

About 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium

2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (PubChem CID 172607882) has the molecular formula C15H23N3O6+2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
PubChem CID172607882
Molecular FormulaC15H23N3O6+2
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
SMILESCC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1
InChIInChI=1S/C15H22N3O6/c1-15(2,3)9-13(19)23-11-17-7-4-5-12(10-17)14(20)16-6-8-24-18(21)22/h4-5,7,10H,6,8-9,11H2,1-3H3,(H-,16,20,21,22)/q+1/p+1
InChIKeyCSNNHDJGTYZUOZ-UHFFFAOYSA-O
XLogP0.74
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
2,3-dihydropyrrol-1-ide-5-carbaldehyde;2-[[1-(hydroperoxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium;methoxyethane;methyl hypochlorite;yttrium
CID 177333023
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
CID 175674745
2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
CID 175674738
2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
CID 10274598
2-benzamidoethyl nitrate
CID 10536408
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
CID 163204268

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The IUPAC name of 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium (CID 172607882) is 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium.
What is the SMILES notation for 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The canonical SMILES for 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is CC(C)(C)CC(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)O)c1.
What is the InChIKey of 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
The InChIKey is CSNNHDJGTYZUOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N3O6/c1-15(2,3)9-13(19)23-11-17-7-4-5-12(10-17)14(20)16-6-8-24-18(21)22/h4-5,7,10H,6,8-9,11H2,1-3H3,(H-,16,20,21,22)/q+1/p+1.
What are the key properties of 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium?
2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium has a molecular weight of 341.36 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium is sourced from PubChem (CID 172607882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).